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Showing NP-Card for Sodium octyl sulfate (NP0338410)

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Record Information
Version2.0
Created at2024-09-11 15:19:24 UTC
Updated at2024-09-11 15:19:24 UTC
NP-MRD IDNP0338410
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium octyl sulfate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338410 (Sodium octyl sulfate)


  Mrv0541 02241220542D          

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.5875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180    0.1269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338410 (Sodium octyl sulfate)

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3D SDF for NP0338410 (Sodium octyl sulfate)

  Mrv0541 02241220542D          

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.5875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7180    0.1269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CCCCCCCCOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1

> <INCHI_KEY>
WFRKJMRGXGWHBM-UHFFFAOYSA-M

> <FORMULA>
C8H17NaO4S

> <MOLECULAR_WEIGHT>
232.273

> <EXACT_MASS>
232.074524397

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.661483148228317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium octyl sulfate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.638582373999999

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
49.40899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium n-octyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338410 (Sodium octyl sulfate)
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PDB for NP0338410 (Sodium octyl sulfate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       4.304  -1.097   0.000  0.00  0.00           O-1
HETATM    3  S   UNK     0       5.074   0.237   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.740   1.007   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.844   1.571   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.407  -0.533   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.741   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.075  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.408   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.742  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.076   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.409  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.743   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.077  -0.533   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   24    0
END

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3D PDB for NP0338410 (Sodium octyl sulfate)
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SMILES for NP0338410 (Sodium octyl sulfate)
[Na+].CCCCCCCCOS([O-])(=O)=O
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INCHI for NP0338410 (Sodium octyl sulfate)
InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
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Synonyms
ValueSource
Sodium octyl sulfuric acidGenerator
Sodium octyl sulphateGenerator
Sodium octyl sulphuric acidGenerator
Chemical FormulaC8H17NaO4S
Average Mass232.2730 Da
Monoisotopic Mass232.07452 Da
IUPAC Namesodium octyl sulfate
Traditional Namesodium n-octyl sulfate
CAS Registry NumberNot Available
SMILES
[Na+].CCCCCCCCOS([O-])(=O)=O
InChI Identifier
InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
InChI KeyWFRKJMRGXGWHBM-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic sulfuric acids and derivatives  
Sub ClassSulfuric acid esters  
Direct ParentSulfuric acid monoesters  
Alternative Parents
Substituents
  • Alkyl sulfate
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Organic alkali metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.94ALOGPS
logP2.64ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.43 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.41 m³·mol⁻¹ChemAxon
Polarizability22.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020329  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available